Engineering the hydrogen storage properties of the perovskite hydride ZrNiH3 by uniaxial/biaxial strain

In the present work, the bonding length, electronic structure, stability, and dehydrogenation properties of the Perovskite-type ZrNiH₃ hydride, under different uniaxial/biaxial strains are investigated through ab-initio calculations based on the plane-wave pseudo-potential (PW-PP) approach. The findings reveal that the uniaxial/biaxial compressive and tensile strains are responsible for the structural deformation of the ZrNiH₃ crystal structure, and its lattice deformation becomes more significant with decreasing or increasing the strain magnitude. Due to the strain energy contribution, the uniaxial/biaxial strain not only lowers the stability of ZrNiH₃ but also decreases considerably the dehydrogenation enthalpy and decomposition temperature. Precisely, the formation enthalpy and decomposition temperature are reduced from ?67.73 kJ/mol.H₂ and 521 K for non-strained ZrNiH₃ up to ?33.73 kJ/mol.H₂ and 259.5 K under maximal biaxial compression strain of ε = ?6%, and to ?50.99 kJ/mol.H₂ and 392.23 K for the maximal biaxial tensile strain of ε = +6%. The same phenomenon has been also observed for the uniaxial strain, where the formation enthalpy and decomposition temperature are both decreased to ?39.36 kJ/mol.H₂ and 302.78 K for a maximal uniaxial compressive strain of ε = - 12%, and to ?51.86 kJ/mol.H₂ and 399 K under the maximal uniaxial tensile strain of ε = +12%. Moreover, the densities of states analysis suggests that the strain-induced variation in the dehydrogenation and structural properties of ZrNiH₃ are strongly related to the Fermi level value of total densities of states. These ab-initio calculations demonstrate insightful novel approach into the development of Zr-based intermetallic hydrides for hydrogen storage practical applications.     

Fabrication of alumina ceramics with functional gradient structures by digital light processing 3D printing technology

Alumina ceramics with different unit numbers and gradient modes were prepared by digital light processing (DLP) 3D printing technology. The side length of each functional gradient structure was 10 mm, the porosity ratio was controlled to 70%, and the number of units were (1 × 1 × 1 unit) and (2 × 2 × 2 unit) respectively. The different gradient modes were named FCC, GFCC-1, GFCC-2 and GFCC-3. SEM, XRD, and other characterization methods proved that these gradient structures of alumina ceramics had only α-Al2O3 phase and good surface morphology. The mechanical properties and energy absorption properties of alumina ceramics with different functional gradient structures were studied by compression test. The results show that the gradient structure with 1 × 1 × 1 unit has better mechanical properties and energy absorption properties when the number of units is different. When the number of units is the same, GFCC-2 and GFCC-3 gradient structures have better compressive performance and energy absorption potential than FCC structures. The GFCC-2 gradient structure with 1 × 1 × 1 unit has a maximum compressive strength of 19.62 MPa and a maximum energy absorption value of 2.72 × 105 J/m3. The good performance of such functional gradient structures can provide new ideas for the design of lightweight and compressive energy absorption structures in the future.     

Strain facilitated small gas molecules sensing properties on Au doped SnSe2 monolayer

By the first-principles calculations, the sensitivity of CO, H₂O and NO adsorption on Au doped SnSe₂ monolayer surface is investigated. The results show that CO and H₂O molecules are physically adsorbed on Au doped SnSe₂ monolayer and act as donors to transfer 0.012 e and 0.044 e to the substrate, respectively. However, the NO molecule is chemically adsorbed on substrate and acts as an acceptor to obtain 0.116 e from the substrate. In addition, our results also show that the biaxial strain can effectively improve the adsorption energy and charge transfer of gas molecules adsorbed on the substrate surface. Also, the recovery time of desorbed gas molecules on the substrate surface is calculated, and the results indicate that the Au doped SnSe₂ is a perfect sensing material for detection and recovery of CO and NO under ?8% strain.     

Enhanced strains of Nb-doped BNKT-4ST piezoelectric ceramics via phase boundary and domain design

A strategy that constructs the morphotropic phase boundary and manipulates the domain structure has been used to design the component of 0.96[Bi_0.5(Na_0.84K_0.16)_0.5Ti_(1-x)Nb_xO₃]-0.04SrTiO₃ (BNKT-4ST-100xNb) to enhance the strain properties for actuator application. Non-equivalent Nb⁵⁺ donor doping modulates the phase transition from the mixture of rhombohedral and tetragonal phases to the pseudocubic phase and results in the coexistence of multiple phases. Moreover, the high-resolution TEM confirms the existence of polar nano regions that contribute to the macroscopic relaxor behaviour. The size of the domains is reduced with increasing Nb⁵⁺, resulting in an enhanced relaxor behaviour. The ferroelectric-relaxor transition temperature decreases from 85 to below 30 °C, implying a non-ergodic to ergodic relaxor transition. An improved strain of 0.56% and a giant normalized strain of 1120 pm/V were achieved for BNKT-4ST-1.5Nb, which were attributed to the unique domain structure in which nanodomains are embedded in an undistorted cubic matrix. Ferroelectric, antiferroelectric, and relaxor phases coexist. As the electric field is large enough, a reversible phase transition occurs. Furthermore, good temperature stability was obtained due to the stability of the nanodomains, and no degradation in strains was observed even after 10⁴ cycles, which may originate from the reversible phase transition and dynamic domain wall. The results show that this design strategy offers a reference way to improve the strain behaviour and that BNKT-4ST-100xNb ceramics could be a potential material for high-displacement actuator applications.     

Nacre-Inspired,Liquid Metal-Based Ultrasensitive Electronic Skin by Spatially Regulated Cracking Strategy

The realization of liquid metal-based wearable systems will be a milestone toward high-performance, integrated electronic skin. However, despite the revolutionary progress achieved in many other components of electronic skin, liquid metal-based flexible sensors still suffer from poor sensitivity due to the insufficient resistance change of liquid metal to deformation. Herein, a nacre-inspired architecture composed of a biphasic pattern (liquid metal with Cr/Cu underlayer) as “bricks” and strain-sensitive Ag film as “mortar” is developed, which breaks the long-standing sensitivity bottleneck of liquid metal-based electronic skin. With 2 orders of magnitude of sensitivity amplification while maintaining wide (>85%) working range, for the first time, liquid metal-based strain sensors rival the state-of-art counterparts. This liquid metal composite features spatially regulated cracking behavior. On the one hand, hard Cr cells locally modulate the strain distribution, which avoids premature cut-through cracks and prolongs the defect propagation in the adjacent Ag film. On the other hand, the separated liquid metal cells prevent unfavorable continuous liquid-metal paths and create crack-free regions during strain. Demonstrated in diverse scenarios, the proposed design concept may spark more applications of ultrasensitive liquid metal-based electronic skins, and reveals a pathway for sensor development via crack engineering.     

Changes in accommodative micro-fluctuations after wearing contact lenses of different optical designs

PurposeAccommodative micro-fluctuations (AMF) are small dioptric changes during accommodation. The aim of this study was to evaluate and compare changes in AMF when wearing silicone hydrogel contact lenses of two different optical designs.MethodsA multi-centre, randomised, cross-over, non-dispensing study was conducted on 68 adapted contact lens wearers aged 25–35 years to compare AMF responses to a spherical and aspheric silicone hydrogel (comfilcon A) lens designs. A Righton Speedy “i” series Auto Refractometer in accommodation analyser mode was utilized before and after reading a standard text in font size 8 on an iPhone 5 for 20 min at a 25 cm viewing distance. Phone screen brightness was set by automatic adjustment mode and ambient illumination was controlled at all sites.ResultsMean ± SD AMF change from before to after the reading task was 2.25 ± 5.6 and 0.13 ± 5.7 (relative values) for the spherical and aspheric lens designs, respectively. The difference was statistically significant (P = 0.017, Paired t-test).ConclusionsThe smaller change in AMF when using an aspheric lens design suggests reduced ciliary muscle stress when reading print on a smart phone at a close distance for short periods (20 min). Contact lens wearers who frequently use digital devices and are experiencing eye strain may benefit from switching from a spherical design to one that incorporates aspheric optics.     

Residual strain in cadmium telluride/gallium arsenide (001) heterostructures as a function of temperature

Optical studies of residual strain in cadmium telluride (CdTe) films grown using molecular beam epitaxy on gallium arsenide (GaAs) substrate have been performed using photoreflectance techniques. Measurements have been conducted to determine the fundamental transition energy, heavy-hole and light-hole transition energy critical-point parameters in a range of temperatures between 12 and 300 K. There are problems inherent in the fabrication of optoelectronic devices using high-quality CdTe films, due to strain effects resulting from both the lattice mismatch (CdTe: 14.6%) and the thermal expansion coefficient difference. The CdTe film exhibits compressive stress causing valence-band splitting for light and heavy holes. We have used different models to fit the obtained experimental data and, although the critical thickness for the CdTe has been surpassed, the strain due to the lattice mismatch is still significant. However, the strain due to the thermal expansion is dominant. We have found that the fundamental transition energy, E₀, is affected by the compressive strain and the characteristic values are smaller than those reported. In addition, the total strain is compressive for the full measured range, since the strain due to the lattice mismatch is one order of magnitude higher than that calculated from the thermal expansion.     

Evolving an Accurate Decision Tree-Based Model for Predicting Carbon Dioxide Solubility in Polymers

Solubility is one of the most indispensable physicochemical properties determining the compatibility of components of a blending system. Research has been focused on the solubility of carbon dioxide in polymers as a significant application of green chemistry. To replace costly and time-consuming experiments, a novel solubility prediction model based on a decision tree, called the stochastic gradient boosting algorithm, was proposed to predict CO₂ solubility in 13 different polymers, based on 515 published experimental data lines. The results indicate that the proposed ensemble model is an effective method for predicting the CO₂ solubility in various polymers, with highly satisfactory performance and high efficiency. It produces more accurate outputs than other methods such as machine learning schemes and an equation of state approach.     

Slow strain rate technique for studying hydrogen induced cracking in 34CrMo4 high strength steel

Alloy hardened steels offer excellent combination of mechanical properties, hardenability and corrosion resistance. 34CrMo4 is a medium carbon, low alloy steel widely used due to a good combination of high-strength, toughness and wear resistance. However, this steel experiences hydrogen embrittlement (HE), a complex phenomenon depending on the composition and microstructure. This work estimates de loss of the mechanical properties caused by hydrogen in electrochemically H-charged specimens in absence of mechanical stress but also, at low strain rate and constant load. H-charging for 2 and 6 h induce YS losses of about 40% and 71% and UTS losses of 39% and 59%, respectively. The synergistic effect of the stress and the H-charging process leads to a higher loss, 91%, and a faster brittle fracture even though hydrogen content is similar to those firstly H-charged and then tested in air.     

Strain‐rate‐dependent mechanical properties of polypropylene separator for lithium‐ion batteries

The mechanical integrity of battery separators is critical for battery safety and durability. A comprehensive study of strain‐rate‐dependent tensile and puncture properties of a polypropylene lithium‐ion battery separator is presented here with a new model. Due to anisotropy of the polymeric membrane, tensile testing was conducted for different directions. Results showed that tensile strength and elastic modulus were increased 1000% and 500%, respectively, for different directions. It was also demonstrated that tensile strength changed 10 to 25% with strain rate (1.67 × 10^?4 to 1.67 × 10^?1 s^?1) for different directions. An equation was obtained for the first time for flow stress versus strain rate at varied tensile directions with respect to machine direction. Moreover, puncture testing was performed and it was shown that puncture strength was increased 140% with increasing strain rate from 0.25 to 250 mm min^?1. Two failure modes were also observed in puncture samples. Finally, Eyring's model was used to calculate activation enthalpy of the porous polypropylene separator. © 2020 Society of Chemical Industry